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Trajectories dataTrajectories of WW domain
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2020-04-23
相关数据集
Pub1-PRE experimental data.zip
Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan
Figshare2016-04-21 更新10
Molecular dynamics simulations of wild-type and A120L transthyretin
Two MD trajectories (wild-type tetramer and A120L tetramer) simulated using Amber 16 and AMBER ff14SB force field for the following paper: Mispacking of the F87 sidechain drives aggregation-promoting
NIAID Data Ecosystem00
Application of temperature-dependent and steered molecular dynamics simulation to screen anti-dengue compounds against Marburg virus
Marburg virus infections are extremely fatal with a fatality range of 23% to 90%, therefore there is an urgent requirement to design and develop efficient therapeutic molecules. Here, a comprehensive
Taylor & Francis Group2025-06-01 更新00
The calculation of coulomb and Leonard-Jones potentials in the repetitive simulations.
Each value indicates the average energy for 20 ns MD simulation and given in kJ/mol.
Figshare2015-12-02 更新10
Molecular dynamics studies of the structural and transport properties of CaO–Al₂O₃–SiO₂ melts: comparing the accuracy of the empirical force fields - simulation scripts
This dataset contains the LAMMPS and VASP input files, as well as the MATLAB and Python scripts used for the generation and post-processing of the results presented in the paper "Molecular dynamics st
Mendeley Data00
